5-{1-[(3S,4R)-4-methoxyoxolan-3-yl]-4-phenyl-1H-imidazol-5-yl}-3-phenyl-1,2,4-oxadiazole

• ChemBase编号: 841762
• 分子式: C22H20N4O3
• 平均质量: 388.4192
• 单一同位素质量: 388.15354052
• SMILES: c1(n(cnc1c1ccccc1)[C@@H]1[C@H](COC1)OC)c1nc(no1)c1ccccc1
• Canonical SMILES: CO[C@H]1COC[C@@H]1n1cnc(c1c1onc(n1)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H20N4O3/c1-27-18-13-28-12-17(18)26-14-23-19(15-8-4-2-5-9-15)20(26)22-24-21(25-29-22)16-10-6-3-7-11-16/h2-11,14,17-18H,12-13H2,1H3/t17-,18-/m0/s1
• InChIKey: LXLLWDCYNXJJRY-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(3S,4R)-4-methoxyoxolan-3-yl]-4-phenyl-1H-imidazol-5-yl}-3-phenyl-1,2,4-oxadiazole
• IUPAC传统名: 5-{3-[(3S,4R)-4-methoxyoxolan-3-yl]-5-phenylimidazol-4-yl}-3-phenyl-1,2,4-oxadiazole
• 别名: 5-{1-[(3S*,4R*)-4-methoxytetrahydrofuran-3-yl]-4-phenyl-1H-imidazol-5-yl}-3-phenyl-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.8721187
• LogD (pH = 7.4): 3.87948
• Log P: 3.8795748
• 摩尔折射率: 129.1384 cm^3
• 极化性: 43.55984 Å^3
• 极化表面积: 75.2 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.92
• LOG S: -4.52
• 极化表面积: 75.2 Å^2
• 可自由旋转的化学键: 5